(2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid

C28H27FINO6 — CID 69043715

IUPAC(2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@@]1(CO)N(C(=O)O)[C@@H](c2ccc(OCc3ccccc3F)cc2)CC1(I)Cc1ccccc1
InChIInChI=1S/C28H27FINO6/c1-36-25(33)28(18-32)27(30,15-19-7-3-2-4-8-19)16-24(31(28)26(34)35)20-11-13-22(14-12-20)37-17-21-9-5-6-10-23(21)29/h2-14,24,32H,15-18H2,1H3,(H,34,35)/t24-,27?,28-/m1/s1
InChIKeyYDVYTDOILSXEGT-KPEOJYHJSA-N
MW619.43 g/mol
LogP5.15
Rot. Bonds8

About (2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid

(2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 69043715) has the molecular formula C28H27FINO6 and a molecular weight of 619.43 g/mol. Its IUPAC name is (2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID69043715
Molecular FormulaC28H27FINO6
Molecular Weight619.43 g/mol
Exact Mass619.09
IUPAC Name(2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@@]1(CO)N(C(=O)O)[C@@H](c2ccc(OCc3ccccc3F)cc2)CC1(I)Cc1ccccc1
InChIInChI=1S/C28H27FINO6/c1-36-25(33)28(18-32)27(30,15-19-7-3-2-4-8-19)16-24(31(28)26(34)35)20-11-13-22(14-12-20)37-17-21-9-5-6-10-23(21)29/h2-14,24,32H,15-18H2,1H3,(H,34,35)/t24-,27?,28-/m1/s1
InChIKeyYDVYTDOILSXEGT-KPEOJYHJSA-N
XLogP5.15
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.43
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid (CID 69043715) is (2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid is COC(=O)[C@@]1(CO)N(C(=O)O)[C@@H](c2ccc(OCc3ccccc3F)cc2)CC1(I)Cc1ccccc1.
What is the InChIKey of (2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is YDVYTDOILSXEGT-KPEOJYHJSA-N. The full InChI is InChI=1S/C28H27FINO6/c1-36-25(33)28(18-32)27(30,15-19-7-3-2-4-8-19)16-24(31(28)26(34)35)20-11-13-22(14-12-20)37-17-21-9-5-6-10-23(21)29/h2-14,24,32H,15-18H2,1H3,(H,34,35)/t24-,27?,28-/m1/s1.
What are the key properties of (2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
(2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 619.43 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-3-benzyl-5-[4-[(2-fluorophenyl)methoxy]phenyl]-2-(hydroxymethyl)-3-iodo-2-methoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69043715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).